Key Features in CrystalMaker 8.1

1. Crystallographic Tools

• Live rotation link with SingleCrystal
  CrystalMaker and SingleCrystal can now be linked, so that rotating a structure in CrystalMaker causes the corresponding diffraction pattern to rotate in SingleCrystal (and vice versa).

  To initiate the live link, enable CrystalMaker's Transform > Diffraction Pattern > Live Rotation option, then simulate a diffraction pattern directly from CrystalMaker, using the Transform > Diffraction Pattern > Single Crystal command. Your current structure is now linked with a new window in SingleCrystal.

  To stop the live link, simply uncheck the Live Rotation menu command.

  Note: this feature requires SingleCrystal 1.4, or later.

• Porosity Calculation
  The amount of free space in a crystal can now be calculated, thanks to the new Transform > Calculate Porosity command.

  Note: This command uses the currently-set sphere radii for its calculation. Users may wish to switch to Van-der-Waals radii for the most appropriate results.

• New "Fit Plane Through Points" algorithm
  A new, two-stage algorithm is now used for fitting a lattice plane to a set of selected atoms. The algorithm uses a more-accurate starting model, with a subsequent least-squares refinement process, resulting in more precise and reproducible results, that are largely independent of the starting orientation.

2. File Import/Export

• Molfile and SDfile import
  Elsevier-MDL "Molfile" and "SDfile" formats are now auto-detected and loaded by CrystalMaker. As with other multi-structure formats (e.g., PDB and CIF), the individual structures saved in an SDfile are loaded into the same window, and represented by thumbnails in the Views pane.

• Faster loading of text files
  CrystalMaker now uses a two-stage file-type detection process, resulting in much faster loading of text files that have recognized file extensions. This improvement is most noticeable with larger, multi-structure files, such as PDB, CIF and SDfile formats.

  (CrystalMaker can still auto-detect and load file formats that do not have file extensions, or which have non-standard extensions.)

3. Productivity

• More Flexible Views
  Existing CrystalMaker binary files can now be dragged-and-dropped into the Views pane of the Overview window. This should facilitate the building of movies or animations, by allowing previously-saved files to be easily added (en masse) to an existing project.

• Colour Shortcut Menus
  Colour buttons, used for setting the background colour(s), unit cell and axial vector colours, surface colour, lattice plane colour, and so on, now include popup menus with colour shortcuts.

• View Direction Menu Button
  The window toolbar's View button now has a popup menu, allowing you to quickly set the orientation along commonly-used directions (e.g., a, b, c, a*, b*, c*, etc.).

• Live Element Table Switching
  A new Live Update checkbox has been added to the Element Editor window (Edit > Elements), letting users browse different element tables (e.g., via the window's popup menu), and have their structure be immediately replotted.

• Lattice Plane Support for Angle & View Direction windows
  The orientation of the last-displayed lattice plane can now be recalled in the View Direction or Calculate Angle windows. Both of these windows now feature popup menus, to the right of the orientation fields, which include the lattice plane normal.

  This new feature streamlines the process of calculating angles between planes, for example, the angle between two benzene rings in a molecular crystal:

  1. Choose the Transform > Calculate Angle command to display the Calculate Angle window.
  2. Select the atoms in one ring, using the Arrow, Lasso or Polygon tools
  3. Choose the Transform > Lattice Plane > Fit Through Points command. The best-fit orientation is shown.
  4. Locate the popup menu, to the right of the Direction 1 fields, and choose: Use Displayed Lattice Plane. The indices of the current plane are displayed in the Direction 1 fields, and this direction is set as a lattice plane normal.
  5. Repeat steps 2-3 for the second ring.
  6. Locate the popup menu, to the right of the Direction 2 fields, and choose: Use Displayed Lattice Plane. The indices of the current plane are displayed in the Direction 2 fields, and the angle between the two planes is printed at the bottom of the window.

4. Miscellaneous Features

• Redesigned Lattice Plane Sheet. The Lattice Plane sheet (Transform > Lattice Plane > Edit) has been redesigned. The sheet no longer has a show checkbox; instead, a new show/hide item has been added to the Lattice Plane submenu.

• Mouse-Wheel Support for Atom and Bond Lists. The Atom Options and Bond Options lists in the Model Options window can now be scrolled using the mouse wheel.

• Improved Synchronize Command. The Synchronize command has been extended, to allow for cases where structures have different numbers of atom types/styles. The option to synchronize bond specifications now works correctly.

• Chemical MIME Support. Chemical MIME format descriptors have been added for PDB, CIF, MOL and MacMolecule file formats.

• Fixed "Unsorted Structure" Warning. Some CrystalMaker binary files (including our Periodic Tables examples) gave spurious "unsorted structure" warnings when loaded. Such structures are now correctly processed and, after re-saving them, can be reloaded without warnings.

• Fixed Old-Format Plane/Vector Calculation. Old-format (CrystalMaker 2-4) binary files could result in errors when attempting to convert lattice plane normals to lattice vectors, or vice versa. This issue has now been corrected.

• Improved Drag-and-drop. Dropped structures are now opened in the correct window, which is not necessarily the frontmost Graphics window.